4-Fluorophenyl isocyanate
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Basic information
- CAS
1195-45-5- Standard SMILES
O=C=Nc1ccc(F)cc1- InChIKey
DSVGFKBFFICWLZ-UHFFFAOYSA-N- Molecular formula
- C7H4FNO
- Average molar mass
- 137.11 g/mol
- Monoisotopic mass
- 137.02769197
Names & identifiers
- Preferred name
- 4-Fluorophenyl isocyanate
- IUPAC
- 1-fluoro-4-isocyanatobenzene
- English name
- 4-Fluorophenyl isocyanate
- Molecular formula
- C7H4FNO
- Molecular weight
- 137.11
Names & synonyms
4-Fluorophenyl isocyanate1195-45-5Benzene, 1-fluoro-4-isocyanato-EINECS 214-799-0DTXSID00152472NSC 82348RefChem:523455DTXCID1074963206-966-1214-799-01-Fluoro-4-isocyanatobenzene4-fluorophenylisocyanate
Show more names
SB 01844AKOS B022528ZINC00164841F14335_ALDRICH4-Fluorphenylisocyanat4-Fluorophenyl isocyate
p-Fluorophenyl isocyanateMFCD000020231-fluoro-4-isocyanato-benzene4fluorophenyl isocyanatep-fluor-phenylisocyanateB2A7JE8GHWSCHEMBL93163NSC82348
Database identifiers
- CAS
1195-45-5- PubChem CID
- 70955
- DTXSID
DTXSID00152472- UNII
- B2A7JE8GHW
- EC Number
- 214-799-0
- Nikkaji
- J149.484H
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Boiling point
- 55 °C8 · 55 °C8 mm Hg(lit.)
- Density
- 1.206 g/mL · 1.206 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5141(lit.)
- Flash point
- 127 °F · 127 °F
- storage temp.
- 2 · 2-8°C
- form
- Liquid
- color
- Clear colorless to light yellow
- Water Solubility
- Decomposes
- Sensitive
- Moisture Sensitive/Lachrymatory
- BRN
- 471609 · 471609
- InChI
- 1S/C7H4FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
- InChIKey
- DSVGFKBFFICWLZ-UHFFFAOYSA-N
- SMILES
- Fc1ccc(cc1)N=C=O
- CAS DataBase Reference
- 1195 · 1195-45-5(CAS DataBase Reference)
- FDA UNII
- 2 A7JE8GHW · B2A7JE8GHW
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 226 · H226-H302+H312+H332-H317-H319-H334
- Precautionary statements
- 210 · P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,C,T+
- Risk Statements
- 20 · 20/21/22-36-42-36/37/38-26
- Safety Statements
- 23 · 23-26-36/37-45-38-28A
- RIDADR
- 3080 · UN 3080 6.1/PG 2
- WGK Germany
- 3 · 3
- F
- 1 · 1-10-19
- Hazard Note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29291090 · 29291090
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Sens. 1
- Limited Quantities
- 100 ml · 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- F
- 1-10-19
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3080 6.1/PG 2
- hs_code
- 29291090
- risk_code
- 20/21/22-36-42-36/37/38-26
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07,GHS08
- hazard_code
- Xn,T,C,T+
- hazard_note
- Toxic/Corrosive/Lachrymatory/Moisture Sensitive
- safety_code
- 23-26-36/37-45-38-28A
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302+H312+H332-H317-H319-H334
- Limited Quantities
- 100ml (liquid) or 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Sens. 1
- Precautionary statements
- P210-P233-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
Uses4-Fluorophenyl isocyanate acts as a reagent in the preparation of tris-ureas as transmembrane anion transporters, solid phase combinatorial synthesis of peptides as integrin inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
531 records
Compound notes
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